Receptor
PDB id Resolution Class Description Source Keywords
3O3N 2.3 Å NON-ENZYME: OTHER (R)-2-HYDROXYISOCAPROYL-COA DEHYDRATASE IN COMPLEX WITH ITS (R)-2-HYDROXYISOCAPROYL-COA CLOSTRIDIUM DIFFICILE ATYPICAL DEHYDRATASE LYASE
Ref.: STRUCTURAL BASIS FOR REDUCTIVE RADICAL FORMATION AN ELECTRON RECYCLING IN (R)-2-HYDROXYISOCAPROYL-COA DEHYDRATASE. J.AM.CHEM.SOC. V. 133 4342 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
H2S B:387;
D:387;
Invalid;
Invalid;
none;
none;
submit data
34.081 H2 S S
IRC A:410;
C:410;
Valid;
Valid;
none;
none;
submit data
881.677 C27 H46 N7 O18 P3 S CC(C)...
SF4 A:409;
B:386;
C:409;
D:386;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
351.64 Fe4 S4 [S]12...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3O3O 2 Å NON-ENZYME: OTHER (R)-2-HYDROXYISOCAPROYL-COA DEHYDRATASE IN COMPLEX WITH (R)- HYDROXYISOCAPROATE CLOSTRIDIUM DIFFICILE ATYPICAL DEHYDRATASE LYASE
Ref.: STRUCTURAL BASIS FOR REDUCTIVE RADICAL FORMATION AN ELECTRON RECYCLING IN (R)-2-HYDROXYISOCAPROYL-COA DEHYDRATASE. J.AM.CHEM.SOC. V. 133 4342 2011
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1579 families.
1 3O3N - IRC C27 H46 N7 O18 P3 S CC(C)C[C@H....
2 3O3O - 2RH C6 H12 O3 CC(C)C[C@H....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1312 families.
1 3O3N - IRC C27 H46 N7 O18 P3 S CC(C)C[C@H....
2 3O3O - 2RH C6 H12 O3 CC(C)C[C@H....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1130 families.
1 3O3N - IRC C27 H46 N7 O18 P3 S CC(C)C[C@H....
2 3O3O - 2RH C6 H12 O3 CC(C)C[C@H....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: IRC; Similar ligands found: 149
No: Ligand ECFP6 Tc MDL keys Tc
1 IRC 1 1
2 MCA 0.890625 0.977273
3 CO6 0.88189 0.988506
4 YXS 0.854962 0.895833
5 YXR 0.854962 0.895833
6 ACO 0.850394 0.977273
7 IVC 0.839695 1
8 3KK 0.837209 0.988506
9 CAO 0.834646 0.955056
10 COS 0.834646 0.965909
11 OXK 0.830769 0.988506
12 3HC 0.825758 1
13 1VU 0.824427 0.977273
14 2MC 0.818182 0.945055
15 MLC 0.81203 0.988506
16 1HE 0.81203 0.966292
17 BCO 0.81203 0.988506
18 A1S 0.81203 0.965909
19 FYN 0.80916 0.988372
20 1GZ 0.807407 0.977273
21 CAA 0.80597 1
22 COO 0.80597 0.988506
23 COK 0.80303 0.965909
24 SOP 0.80303 0.965909
25 SCA 0.8 0.988506
26 MC4 0.8 0.934783
27 CMC 0.796992 0.965909
28 0T1 0.796875 0.965517
29 COA 0.796875 0.988372
30 DCA 0.795276 0.943182
31 MRR 0.794326 0.966292
32 MRS 0.794326 0.966292
33 KFV 0.794118 0.905263
34 COW 0.794118 0.977273
35 HGG 0.794118 0.988506
36 BYC 0.794118 0.988506
37 30N 0.792308 0.904255
38 FAQ 0.788321 0.988506
39 BCA 0.788321 0.977273
40 2CP 0.786765 0.955056
41 HXC 0.782609 0.966292
42 GRA 0.782609 0.988506
43 ETB 0.78125 0.910112
44 AMX 0.778626 0.976744
45 TGC 0.776978 0.977273
46 SCO 0.772727 0.965517
47 CMX 0.772727 0.965517
48 CO8 0.771429 0.966292
49 2NE 0.771429 0.966292
50 1CZ 0.771429 0.977273
51 2KQ 0.768116 0.966292
52 3CP 0.768116 0.965909
53 COF 0.768116 0.944444
54 FAM 0.766917 0.94382
55 FCX 0.766917 0.933333
56 UCC 0.765957 0.966292
57 DCC 0.765957 0.966292
58 MYA 0.765957 0.966292
59 MFK 0.765957 0.966292
60 ST9 0.765957 0.966292
61 5F9 0.765957 0.966292
62 MCD 0.762963 0.94382
63 YZS 0.762963 0.895833
64 KGP 0.762963 0.895833
65 4CA 0.76259 0.955056
66 HAX 0.761194 0.94382
67 CS8 0.755245 0.955556
68 WCA 0.755245 0.966292
69 LCV 0.753623 0.886598
70 SO5 0.753623 0.886598
71 4CO 0.753521 0.955056
72 0FQ 0.753521 0.965909
73 SCD 0.751825 0.965517
74 YNC 0.751724 0.977273
75 HDC 0.75 0.966292
76 4KX 0.75 0.955556
77 CA6 0.75 0.876289
78 01A 0.748252 0.923913
79 CIC 0.746479 0.965909
80 NMX 0.744526 0.893617
81 DAK 0.739726 0.955556
82 J5H 0.739726 0.988506
83 CAJ 0.73913 0.94382
84 0ET 0.736111 0.944444
85 8Z2 0.734694 0.955556
86 KGJ 0.733813 0.884211
87 HFQ 0.732877 0.944444
88 1CV 0.731034 0.988506
89 YE1 0.728571 0.954545
90 F8G 0.728477 0.924731
91 UOQ 0.726027 0.944444
92 NHW 0.726027 0.944444
93 NHM 0.726027 0.944444
94 KGA 0.71831 0.875
95 CA8 0.71831 0.895833
96 1HA 0.715232 0.966292
97 NHQ 0.701987 0.977012
98 S0N 0.69863 0.94382
99 CCQ 0.69863 0.945055
100 7L1 0.695652 0.977273
101 01K 0.688312 0.965909
102 COT 0.683871 0.965909
103 UCA 0.68125 0.966292
104 CA3 0.675159 0.965909
105 CO7 0.668966 0.988506
106 N9V 0.66443 0.933333
107 CA5 0.654321 0.923913
108 4BN 0.651163 0.924731
109 5TW 0.651163 0.924731
110 93P 0.650307 0.955056
111 COD 0.647059 0.976744
112 93M 0.630952 0.955056
113 JBT 0.614525 0.905263
114 OXT 0.611429 0.924731
115 COA FLC 0.593103 0.954023
116 HMG 0.589744 0.954545
117 PLM COA 0.582278 0.933333
118 COA PLM 0.582278 0.933333
119 BSJ 0.573034 0.934066
120 SFC 0.558282 0.966292
121 RFC 0.558282 0.966292
122 ASP ASP ASP ILE CMC NH2 0.537572 0.922222
123 PAP 0.536 0.802326
124 191 0.5125 0.876289
125 PPS 0.5 0.744681
126 0WD 0.493333 0.78022
127 A3P 0.488 0.790698
128 ACE SER ASP ALY THR NH2 COA 0.486772 0.922222
129 PTJ 0.433566 0.862069
130 PUA 0.43125 0.811111
131 3AM 0.428571 0.77907
132 HQG 0.42446 0.804598
133 48N 0.423841 0.8
134 A22 0.421429 0.804598
135 9BG 0.420382 0.78022
136 PAJ 0.415493 0.873563
137 A2D 0.415385 0.793103
138 3OD 0.413793 0.816092
139 ATR 0.411765 0.790698
140 SAP 0.411765 0.818182
141 AGS 0.411765 0.818182
142 ADP 0.406015 0.813953
143 ADQ 0.405594 0.795455
144 A2R 0.404255 0.804598
145 8LE 0.402878 0.83908
146 8LQ 0.401408 0.827586
147 OAD 0.4 0.816092
148 NA7 0.4 0.848837
149 M33 0.4 0.804598
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3O3O; Ligand: 2RH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3o3o.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
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